論文

2014年11月

Efficient determination of alloy ground-state structures

PHYSICAL REVIEW B
  • Atsuto Seko
  • ,
  • Kazuki Shitara
  • ,
  • Isao Tanaka

90
17
開始ページ
174104
終了ページ
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1103/PhysRevB.90.174104
出版者・発行元
AMER PHYSICAL SOC

We propose an efficient approach to accurately finding the ground-state structures in alloys based on the cluster expansion method. In this approach, a small number of candidate ground-state structures are obtained without any information regarding the energy. To generate the candidates, we employ the convex hull constructed from the correlation functions of all possible structures by using an efficient algorithm. This approach is applicable to not only simple lattices, but also complex lattices. First, we evaluate the convex hulls for binary alloys with four types of simple lattice. Then we discuss the structures on the vertices. To examine the accuracy of this approach, we perform a set of density functional theory calculations and the cluster expansion for the Ag-Au alloy and compare the formation energies of the vertex structures with those of all possible structures. As applications, the ground-state structures of the intermetallic compounds CuAu, CuAg, CuPd, AuAg, AuPd, AgPd, MoTa, MoW, and TaW are similarly evaluated. Finally, the energy distribution is obtained for different cation arrangements in the MgAl2O4 spinel, for which long-range interactions are essential for the accurate description of its energetics.

Web of Science ® 被引用回数 : 7

リンク情報
DOI
https://doi.org/10.1103/PhysRevB.90.174104
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000344914700001&DestApp=WOS_CPL
URL
http://repository.kulib.kyoto-u.ac.jp/dspace/handle/2433/192440
ID情報
  • DOI : 10.1103/PhysRevB.90.174104
  • ISSN : 1098-0121
  • eISSN : 1550-235X
  • Web of Science ID : WOS:000344914700001

エクスポート
BibTeX RIS